Information card for entry 4027505

Structure parameters

• Formula: C14 H13 Br N2 O Pd S2
• Calculated formula: C14 H13 Br N2 O Pd S2
• SMILES: [Pd]12(c3c(c4csc(C)[n]14)cccc3c1csc(C)[n]21)Br.O
• Title of publication: Suzuki-Miyaura Coupling of Aryl Iodides, Bromides, and Chlorides Catalyzed by Bis(thiazole) Pincer Palladium Complexes
• Authors of publication: Qun-Li Luo; Jian-Ping Tan; Zhi-Fu Li; Wen-Hui Nan; Dong-Rong Xiao
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 8332 - 8337
• a: 7.648 ± 0.004 Å
• b: 18.045 ± 0.01 Å
• c: 11.434 ± 0.006 Å
• α: 90°
• β: 103.497 ± 0.007°
• γ: 90°
• Cell volume: 1534.4 ± 1.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0887
• Residual factor for significantly intense reflections: 0.0686
• Weighted residual factors for significantly intense reflections: 0.1881
• Weighted residual factors for all reflections included in the refinement: 0.2041
• Goodness-of-fit parameter for all reflections included in the refinement: 1.341
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No